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[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 2,2,9,9,12a,14b-hexamethyl-10-oxo-1,3,4,5,6,6a,6b,7,8,8a,11,12,13,14-tetradecahydropicene-4a-carboxylate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 14594409-286c-44d2-908b-aced56113d6d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 2,2,9,9,12a,14b-hexamethyl-10-oxo-1,3,4,5,6,6a,6b,7,8,8a,11,12,13,14-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6=C(C4(CC(CC5)(C)C)C)CCC7C6CCC8C7(CCC(=O)C8(C)C)C)O)O)O)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6=C(C4(CC(CC5)(C)C)C)CCC7C6CCC8C7(CCC(=O)C8(C)C)C)O)O)O)CO)O)O)O
InChI InChI=1S/C47H74O17/c1-21-30(50)32(52)35(55)40(60-21)63-38-26(18-48)61-39(37(57)34(38)54)59-19-27-31(51)33(53)36(56)41(62-27)64-42(58)47-15-12-23-22-8-11-28-44(4,5)29(49)13-14-45(28,6)24(22)9-10-25(23)46(47,7)20-43(2,3)16-17-47/h21-22,24,26-28,30-41,48,50-57H,8-20H2,1-7H3
InChI Key SOUIDWUCKWQNIM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O17
Molecular Weight 911.10 g/mol
Exact Mass 910.49260089 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.13
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 2,2,9,9,12a,14b-hexamethyl-10-oxo-1,3,4,5,6,6a,6b,7,8,8a,11,12,13,14-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7181 71.81%
Caco-2 - 0.8825 88.25%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8295 82.95%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.8065 80.65%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.5682 56.82%
CYP3A4 substrate + 0.7274 72.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.9061 90.61%
CYP2C9 inhibition - 0.8653 86.53%
CYP2C19 inhibition - 0.9130 91.30%
CYP2D6 inhibition - 0.9498 94.98%
CYP1A2 inhibition - 0.8749 87.49%
CYP2C8 inhibition + 0.7030 70.30%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.6508 65.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7458 74.58%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8098 80.98%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9068 90.68%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.8301 83.01%
Androgen receptor binding + 0.7665 76.65%
Thyroid receptor binding - 0.5545 55.45%
Glucocorticoid receptor binding + 0.7261 72.61%
Aromatase binding + 0.6614 66.14%
PPAR gamma + 0.7932 79.32%
Honey bee toxicity - 0.6370 63.70%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9722 97.22%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.02% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.88% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.10% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.99% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 94.62% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.53% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.84% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.15% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.77% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.50% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.25% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.18% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.27% 90.08%
CHEMBL5255 O00206 Toll-like receptor 4 87.11% 92.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.93% 95.83%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.24% 97.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.43% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.36% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.45% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.41% 97.36%
CHEMBL1937 Q92769 Histone deacetylase 2 80.74% 94.75%
CHEMBL5028 O14672 ADAM10 80.42% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.26% 91.24%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Heptapleurum bodinieri

Cross-Links

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PubChem 163090919
LOTUS LTS0130373
wikiData Q105257211